Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124587/Gau-12410.inp" -scrdir="/scratch/webmo-13362/124587/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12411. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------------- C4H4 cyclobutadiene D2h ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 4 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.43839 B2 1.43839 B3 1.43839 B4 1.07361 B5 1.09431 B6 1.07361 B7 1.09431 A1 83.73745 A2 96.26255 A3 138.13128 A4 131.86872 A5 138.13128 A6 131.86872 D1 0. D2 180. D3 180. D4 180. D5 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.438385 3 6 0 1.429802 0.000000 1.281480 4 6 0 1.429802 0.000000 -0.156906 5 1 0 2.146354 0.000000 -0.956394 6 1 0 2.244709 0.000000 2.011851 7 1 0 -0.716553 0.000000 2.237874 8 1 0 -0.814907 0.000000 -0.730372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438385 0.000000 3 C 1.920032 1.438385 0.000000 4 C 1.438385 2.142262 1.438385 0.000000 5 H 2.349793 3.215868 2.349793 1.073606 0.000000 6 H 3.014343 2.316804 1.094311 2.316804 2.969875 7 H 2.349793 1.073606 2.349793 3.215868 4.289474 8 H 1.094311 2.316804 3.014343 2.316804 2.969875 6 7 8 6 H 0.000000 7 H 2.969875 0.000000 8 H 4.108654 2.969875 0.000000 Stoichiometry C4H4 Framework group D2H[C2'(HC.CH),C2"(HC.CH)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.960016 0.000000 2 6 0 0.000000 0.000000 1.071131 3 6 0 0.000000 -0.960016 0.000000 4 6 0 0.000000 0.000000 -1.071131 5 1 0 0.000000 0.000000 -2.144737 6 1 0 0.000000 -2.054327 0.000000 7 1 0 0.000000 0.000000 2.144737 8 1 0 0.000000 2.054327 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5017925 13.7303264 7.4945126 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 99.4420824693 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 9.58D-04 NBF= 20 4 4 6 2 13 13 6 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 6 2 13 13 6 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (AG) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B3U) (B2U) (B2G) Virtual (B1G) (B3U) (AG) (B2U) (B1U) (AG) (B1U) (B2U) (B3G) (AG) (B3G) (AG) (B1U) (B3U) (B2U) (B1G) (B2G) (B3U) (AG) (B3G) (B2U) (B1U) (AG) (AG) (B2U) (B1U) (AG) (B1U) (B2U) (B3U) (AU) (B2G) (AG) (B1G) (AG) (B3G) (B2U) (AG) (B1U) (B1G) (B1U) (B2G) (AU) (B3U) (B2U) (B2U) (B1U) (AG) (B3G) (AG) (AG) (B1U) (B2U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3685351. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -154.616766460 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B2U) (B1U) (AG) (AG) (B2U) (B1U) (AG) (AG) (B3G) (B1U) (B3U) (B2U) (B2G) Virtual (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1U) (B3G) (AG) (B3G) (AG) (B3U) (B1U) (B1G) (B2U) (B2G) (B3U) (AG) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B1U) (AG) (B1U) (B2U) (B3U) (AU) (B2G) (AG) (B1G) (AG) (B3G) (B2U) (AG) (B1U) (B1G) (B2G) (B1U) (AU) (B3U) (B2U) (B2U) (AG) (B1U) (B3G) (AG) (AG) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.25972 -10.25970 -10.14669 -10.14668 -0.88031 Alpha occ. eigenvalues -- -0.65046 -0.62490 -0.53772 -0.48914 -0.38825 Alpha occ. eigenvalues -- -0.37199 -0.35678 -0.33976 -0.12866 Alpha virt. eigenvalues -- -0.10889 0.09905 0.11204 0.13775 0.15322 Alpha virt. eigenvalues -- 0.17321 0.22767 0.23453 0.31573 0.47649 Alpha virt. eigenvalues -- 0.48262 0.53090 0.54842 0.55779 0.58182 Alpha virt. eigenvalues -- 0.58400 0.62765 0.68522 0.73581 0.76627 Alpha virt. eigenvalues -- 0.78669 0.82556 0.84327 0.87185 0.91769 Alpha virt. eigenvalues -- 0.95572 1.09670 1.21489 1.23858 1.29884 Alpha virt. eigenvalues -- 1.33718 1.49318 1.57420 1.58923 1.64041 Alpha virt. eigenvalues -- 1.84121 1.94744 1.96710 2.02328 2.15029 Alpha virt. eigenvalues -- 2.22147 2.23469 2.31794 2.39503 2.47051 Alpha virt. eigenvalues -- 2.59345 2.63888 2.66260 2.88773 2.97025 Alpha virt. eigenvalues -- 3.96431 4.25459 4.25913 4.54354 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B2U)--O (B1U)--O (AG)--O (AG)--O Eigenvalues -- -10.25972 -10.25970 -10.14669 -10.14668 -0.88031 1 1 C 1S 0.70212 0.70209 0.00000 -0.00277 -0.11917 2 2S 0.03479 0.03436 0.00000 -0.00084 0.24068 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00011 -0.00017 0.00000 0.00042 -0.12005 5 2PZ 0.00000 0.00000 -0.00034 0.00000 0.00000 6 3S -0.01710 -0.00972 0.00000 0.01371 0.16800 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00552 0.00216 0.00000 -0.00567 -0.02031 9 3PZ 0.00000 0.00000 0.00195 0.00000 0.00000 10 4XX -0.00659 -0.00664 0.00000 -0.00033 -0.01371 11 4YY -0.00631 -0.00613 0.00000 -0.00074 0.01307 12 4ZZ -0.00664 -0.00650 0.00000 -0.00047 -0.00470 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00033 0.00000 0.00000 16 2 C 1S 0.00218 0.00000 0.70199 0.70205 -0.10155 17 2S -0.00069 0.00000 0.03497 0.03519 0.19324 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00023 0.00000 0.00000 0.00000 20 2PZ 0.00036 0.00000 -0.00057 -0.00061 -0.11828 21 3S 0.01238 0.00000 -0.00945 -0.01668 0.08832 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00163 0.00000 0.00000 0.00000 24 3PZ -0.00690 0.00000 0.00231 0.00725 0.00572 25 4XX -0.00034 0.00000 -0.00675 -0.00666 -0.01150 26 4YY -0.00044 0.00000 -0.00671 -0.00669 -0.00357 27 4ZZ -0.00052 0.00000 -0.00631 -0.00612 0.01283 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00023 0.00000 0.00000 0.00000 31 3 C 1S 0.70212 -0.70209 0.00000 -0.00277 -0.11917 32 2S 0.03479 -0.03436 0.00000 -0.00084 0.24068 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00011 -0.00017 0.00000 -0.00042 0.12005 35 2PZ 0.00000 0.00000 -0.00034 0.00000 0.00000 36 3S -0.01710 0.00972 0.00000 0.01371 0.16800 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00552 0.00216 0.00000 0.00567 0.02031 39 3PZ 0.00000 0.00000 0.00195 0.00000 0.00000 40 4XX -0.00659 0.00664 0.00000 -0.00033 -0.01371 41 4YY -0.00631 0.00613 0.00000 -0.00074 0.01307 42 4ZZ -0.00664 0.00650 0.00000 -0.00047 -0.00470 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00033 0.00000 0.00000 46 4 C 1S 0.00218 0.00000 -0.70199 0.70205 -0.10155 47 2S -0.00069 0.00000 -0.03497 0.03519 0.19324 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00023 0.00000 0.00000 0.00000 50 2PZ -0.00036 0.00000 -0.00057 0.00061 0.11828 51 3S 0.01238 0.00000 0.00945 -0.01668 0.08832 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00163 0.00000 0.00000 0.00000 54 3PZ 0.00690 0.00000 0.00231 -0.00725 -0.00572 55 4XX -0.00034 0.00000 0.00675 -0.00666 -0.01150 56 4YY -0.00044 0.00000 0.00671 -0.00669 -0.00357 57 4ZZ -0.00052 0.00000 0.00631 -0.00612 0.01283 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00023 0.00000 0.00000 0.00000 61 5 H 1S 0.00011 0.00000 0.00044 -0.00065 0.02471 62 2S 0.00155 0.00000 -0.00066 -0.00064 -0.00616 63 6 H 1S -0.00043 0.00047 0.00000 0.00000 0.03633 64 2S 0.00026 -0.00078 0.00000 0.00075 0.00132 65 7 H 1S 0.00011 0.00000 -0.00044 -0.00065 0.02471 66 2S 0.00155 0.00000 0.00066 -0.00064 -0.00616 67 8 H 1S -0.00043 -0.00047 0.00000 0.00000 0.03633 68 2S 0.00026 0.00078 0.00000 0.00075 0.00132 6 7 8 9 10 (B2U)--O (B1U)--O (AG)--O (AG)--O (B3G)--O Eigenvalues -- -0.65046 -0.62490 -0.53772 -0.48914 -0.38825 1 1 C 1S -0.14227 0.00000 -0.06017 0.04056 0.00000 2 2S 0.30066 0.00000 0.12193 -0.09009 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.08761 0.00000 0.31160 0.03653 0.00000 5 2PZ 0.00000 0.20336 0.00000 0.00000 0.35133 6 3S 0.27146 0.00000 0.13485 -0.12969 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.03888 0.00000 0.10057 0.03960 0.00000 9 3PZ 0.00000 0.05074 0.00000 0.00000 0.15888 10 4XX -0.01277 0.00000 -0.00443 0.00376 0.00000 11 4YY 0.00402 0.00000 0.00734 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68 2S 0.00028 -0.00015 0.00000 0.00000 -0.00026 31 32 33 34 35 31 3 C 1S 2.05687 32 2S -0.01778 0.37907 33 2PX 0.00000 0.00000 0.18544 34 2PY 0.00000 0.00000 0.00000 0.45998 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.45743 36 3S -0.03701 0.27919 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06230 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07989 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10250 40 4XX -0.00085 -0.01219 0.00000 0.00000 0.00000 41 4YY -0.00162 0.00317 0.00000 0.00000 0.00000 42 4ZZ -0.00126 -0.00411 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00035 0.00000 -0.00072 -0.00142 47 2S -0.00034 0.00800 0.00000 0.01151 0.02352 48 2PX 0.00000 0.00000 0.01323 0.00000 0.00000 49 2PY -0.00128 0.02278 0.00000 0.01210 0.04018 50 2PZ -0.00085 0.01440 0.00000 0.01917 0.02026 51 3S 0.00112 -0.00276 0.00000 0.00434 0.02145 52 3PX 0.00000 0.00000 0.01787 0.00000 0.00000 53 3PY -0.00127 0.01486 0.00000 -0.00191 0.01598 54 3PZ 0.00077 0.00129 0.00000 0.00126 0.00054 55 4XX 0.00000 -0.00025 0.00000 -0.00031 -0.00041 56 4YY -0.00002 0.00037 0.00000 -0.00071 0.00094 57 4ZZ -0.00004 0.00048 0.00000 0.00187 -0.00096 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00122 0.00000 0.00000 60 4YZ -0.00018 0.00256 0.00000 0.00135 0.00155 61 5 H 1S 0.00000 -0.00007 0.00000 -0.00004 -0.00034 62 2S 0.00012 -0.00193 0.00000 -0.00070 -0.00671 63 6 H 1S -0.00192 0.03129 0.00000 0.10225 0.00000 64 2S -0.00054 0.00380 0.00000 0.06445 0.00000 65 7 H 1S 0.00000 -0.00007 0.00000 -0.00004 -0.00034 66 2S 0.00012 -0.00193 0.00000 -0.00070 -0.00671 67 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 68 2S -0.00003 0.00096 0.00000 0.00186 0.00000 36 37 38 39 40 36 3S 0.33959 37 3PX 0.00000 0.06447 38 3PY 0.00000 0.00000 0.04546 39 3PZ 0.00000 0.00000 0.00000 0.07339 40 4XX -0.00861 0.00000 0.00000 0.00000 0.00095 41 4YY 0.00095 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00181 0.00000 0.00000 0.00000 0.00019 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00080 0.00000 0.00035 -0.00127 0.00000 47 2S 0.00285 0.00000 0.00301 0.01442 -0.00025 48 2PX 0.00000 0.01907 0.00000 0.00000 0.00000 49 2PY 0.02647 0.00000 -0.00108 0.01972 -0.00029 50 2PZ 0.01494 0.00000 0.00879 0.00103 -0.00037 51 3S -0.02309 0.00000 -0.00324 0.01427 -0.00010 52 3PX 0.00000 0.02629 0.00000 0.00000 0.00000 53 3PY 0.02060 0.00000 -0.00441 0.01155 -0.00023 54 3PZ 0.00274 0.00000 0.00141 -0.00208 -0.00005 55 4XX -0.00033 0.00000 -0.00018 -0.00038 0.00001 56 4YY 0.00092 0.00000 -0.00046 0.00064 0.00000 57 4ZZ -0.00006 0.00000 0.00057 -0.00073 -0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00129 0.00000 -0.00002 0.00006 -0.00004 61 5 H 1S -0.00209 0.00000 -0.00099 -0.00330 0.00000 62 2S -0.00747 0.00000 -0.00218 -0.01157 0.00005 63 6 H 1S 0.03310 0.00000 0.04540 0.00000 -0.00077 64 2S -0.01091 0.00000 0.04229 0.00000 -0.00080 65 7 H 1S -0.00209 0.00000 -0.00099 -0.00330 0.00000 66 2S -0.00747 0.00000 -0.00218 -0.01157 0.00005 67 8 H 1S 0.00056 0.00000 0.00032 0.00000 0.00000 68 2S 0.00675 0.00000 0.00408 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00270 42 4ZZ -0.00051 0.00142 43 4XY 0.00000 0.00000 0.00070 44 4XZ 0.00000 0.00000 0.00000 0.00189 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 46 4 C 1S -0.00002 -0.00004 0.00000 0.00000 -0.00016 47 2S 0.00003 0.00062 0.00000 0.00000 0.00202 48 2PX 0.00000 0.00000 0.00087 0.00271 0.00000 49 2PY -0.00126 0.00181 0.00000 0.00000 0.00056 50 2PZ 0.00185 -0.00101 0.00000 0.00000 0.00182 51 3S -0.00117 0.00176 0.00000 0.00000 0.00084 52 3PX 0.00000 0.00000 0.00052 0.00294 0.00000 53 3PY -0.00131 0.00124 0.00000 0.00000 -0.00001 54 3PZ 0.00025 -0.00028 0.00000 0.00000 0.00003 55 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00004 56 4YY 0.00002 -0.00007 0.00000 0.00000 0.00004 57 4ZZ 0.00001 0.00003 0.00000 0.00000 -0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00011 0.00002 0.00000 60 4YZ -0.00014 0.00011 0.00000 0.00000 0.00003 61 5 H 1S -0.00001 0.00003 0.00000 0.00000 -0.00001 62 2S -0.00020 0.00035 0.00000 0.00000 -0.00017 63 6 H 1S 0.00803 -0.00146 0.00000 0.00000 0.00000 64 2S 0.00730 -0.00401 0.00000 0.00000 0.00000 65 7 H 1S -0.00001 0.00003 0.00000 0.00000 -0.00001 66 2S -0.00020 0.00035 0.00000 0.00000 -0.00017 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00026 0.00006 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.04915 47 2S -0.01157 0.29962 48 2PX 0.00000 0.00000 0.47174 49 2PY 0.00000 0.00000 0.00000 0.34476 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39033 51 3S -0.03130 0.20889 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.24087 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07200 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04016 55 4XX -0.00092 -0.01063 0.00000 0.00000 0.00000 56 4YY -0.00124 -0.00485 0.00000 0.00000 0.00000 57 4ZZ -0.00180 0.00623 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00249 0.03617 0.00000 0.00000 0.09306 62 2S -0.00282 0.02473 0.00000 0.00000 0.05975 63 6 H 1S 0.00000 -0.00007 0.00000 -0.00041 -0.00004 64 2S 0.00011 -0.00177 0.00000 -0.00802 -0.00031 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00030 0.00000 0.00000 0.00075 67 8 H 1S 0.00000 -0.00007 0.00000 -0.00041 -0.00004 68 2S 0.00011 -0.00177 0.00000 -0.00802 -0.00031 51 52 53 54 55 51 3S 0.26331 52 3PX 0.00000 0.39829 53 3PY 0.00000 0.00000 0.04802 54 3PZ 0.00000 0.00000 0.00000 0.01553 55 4XX -0.00722 0.00000 0.00000 0.00000 0.00087 56 4YY -0.00322 0.00000 0.00000 0.00000 0.00017 57 4ZZ 0.00502 0.00000 0.00000 0.00000 -0.00014 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.05873 0.00000 0.00000 0.02724 -0.00081 62 2S 0.05547 0.00000 0.00000 0.02682 -0.00110 63 6 H 1S -0.00120 0.00000 -0.00445 -0.00007 0.00000 64 2S -0.00443 0.00000 -0.01546 0.00004 0.00005 65 7 H 1S 0.00027 0.00000 0.00000 0.00031 0.00000 66 2S 0.00302 0.00000 0.00000 0.00249 0.00000 67 8 H 1S -0.00120 0.00000 -0.00445 -0.00007 0.00000 68 2S -0.00443 0.00000 -0.01546 0.00004 0.00005 56 57 58 59 60 56 4YY 0.00084 57 4ZZ -0.00022 0.00143 58 4XY 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00074 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 61 5 H 1S -0.00099 0.00570 0.00000 0.00000 0.00000 62 2S -0.00236 0.00433 0.00000 0.00000 0.00000 63 6 H 1S 0.00003 -0.00001 0.00000 0.00000 -0.00001 64 2S 0.00028 -0.00015 0.00000 0.00000 -0.00026 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00002 -0.00008 0.00000 0.00000 0.00000 67 8 H 1S 0.00003 -0.00001 0.00000 0.00000 -0.00001 68 2S 0.00028 -0.00015 0.00000 0.00000 -0.00026 61 62 63 64 65 61 5 H 1S 0.20838 62 2S 0.10861 0.14338 63 6 H 1S 0.00000 -0.00004 0.21855 64 2S -0.00009 -0.00034 0.10860 0.15118 65 7 H 1S 0.00000 0.00000 0.00000 -0.00009 0.20838 66 2S 0.00000 -0.00025 -0.00004 -0.00034 0.10861 67 8 H 1S 0.00000 -0.00004 0.00000 -0.00001 0.00000 68 2S -0.00009 -0.00034 -0.00001 -0.00066 -0.00009 66 67 68 66 2S 0.14338 67 8 H 1S -0.00004 0.21855 68 2S -0.00034 0.10860 0.15118 Gross orbital populations: 1 1 1 C 1S 1.99227 2 2S 0.76476 3 2PX 0.32676 4 2PY 0.78577 5 2PZ 0.78443 6 3S 0.61356 7 3PX 0.25184 8 3PY 0.20869 9 3PZ 0.24738 10 4XX -0.02499 11 4YY 0.02442 12 4ZZ -0.00479 13 4XY 0.00463 14 4XZ 0.01326 15 4YZ 0.01157 16 2 C 1S 1.99155 17 2S 0.66821 18 2PX 0.76395 19 2PY 0.63902 20 2PZ 0.72205 21 3S 0.54717 22 3PX 0.63435 23 3PY 0.19025 24 3PZ 0.10494 25 4XX -0.02334 26 4YY -0.00843 27 4ZZ 0.02456 28 4XY 0.00000 29 4XZ 0.00521 30 4YZ 0.01434 31 3 C 1S 1.99227 32 2S 0.76476 33 2PX 0.32676 34 2PY 0.78577 35 2PZ 0.78443 36 3S 0.61356 37 3PX 0.25184 38 3PY 0.20869 39 3PZ 0.24738 40 4XX -0.02499 41 4YY 0.02442 42 4ZZ -0.00479 43 4XY 0.00463 44 4XZ 0.01326 45 4YZ 0.01157 46 4 C 1S 1.99155 47 2S 0.66821 48 2PX 0.76395 49 2PY 0.63902 50 2PZ 0.72205 51 3S 0.54717 52 3PX 0.63435 53 3PY 0.19025 54 3PZ 0.10494 55 4XX -0.02334 56 4YY -0.00843 57 4ZZ 0.02456 58 4XY 0.00000 59 4XZ 0.00521 60 4YZ 0.01434 61 5 H 1S 0.52036 62 2S 0.36148 63 6 H 1S 0.53139 64 2S 0.31337 65 7 H 1S 0.52036 66 2S 0.36148 67 8 H 1S 0.53139 68 2S 0.31337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.955199 0.429704 -0.072415 0.429704 -0.037215 0.014282 2 C 0.429704 5.286656 0.429704 -0.188427 0.007069 -0.036154 3 C -0.072415 0.429704 4.955199 0.429704 -0.037215 0.317509 4 C 0.429704 -0.188427 0.429704 5.286656 0.381443 -0.036154 5 H -0.037215 0.007069 -0.037215 0.381443 0.568980 -0.000480 6 H 0.014282 -0.036154 0.317509 -0.036154 -0.000480 0.586923 7 H -0.037215 0.381443 -0.037215 0.007069 -0.000253 -0.000480 8 H 0.317509 -0.036154 0.014282 -0.036154 -0.000480 -0.000683 7 8 1 C -0.037215 0.317509 2 C 0.381443 -0.036154 3 C -0.037215 0.014282 4 C 0.007069 -0.036154 5 H -0.000253 -0.000480 6 H -0.000480 -0.000683 7 H 0.568980 -0.000480 8 H -0.000480 0.586923 Mulliken charges: 1 1 C 0.000447 2 C -0.273840 3 C 0.000447 4 C -0.273840 5 H 0.118154 6 H 0.155239 7 H 0.118154 8 H 0.155239 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155687 2 C -0.155687 3 C 0.155687 4 C -0.155687 Electronic spatial extent (au): = 203.0623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2365 YY= -18.5469 ZZ= -24.3610 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1883 YY= 4.5012 ZZ= -1.3129 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7432 YYYY= -93.8397 ZZZZ= -122.5090 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1981 XXZZ= -32.8391 YYZZ= -43.5755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.944208246927D+01 E-N=-5.566520475405D+02 KE= 1.531358680505D+02 Symmetry AG KE= 7.115342820496D+01 Symmetry B1G KE= 5.639234745459D-33 Symmetry B2G KE= 2.365608635221D+00 Symmetry B3G KE= 2.652442876981D+00 Symmetry AU KE= 1.611837435351D-33 Symmetry B1U KE= 3.737889692964D+01 Symmetry B2U KE= 3.765121957493D+01 Symmetry B3U KE= 1.934271828762D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.259717 15.885674 2 (B2U)--O -10.259698 15.885781 3 (B1U)--O -10.146686 15.879625 4 (AG)--O -10.146675 15.880980 5 (AG)--O -0.880305 1.506310 6 (B2U)--O -0.650464 1.461125 7 (B1U)--O -0.624905 1.505141 8 (AG)--O -0.537724 1.135375 9 (AG)--O -0.489143 1.168375 10 (B3G)--O -0.388250 1.326221 11 (B1U)--O -0.371993 1.304682 12 (B3U)--O -0.356780 0.967136 13 (B2U)--O -0.339757 1.478704 14 (B2G)--O -0.128661 1.182804 15 (B1G)--V -0.108892 1.268193 16 (B3U)--V 0.099050 1.479160 17 (AG)--V 0.112039 0.993282 18 (B2U)--V 0.137748 1.176762 19 (AG)--V 0.153218 1.087461 20 (B1U)--V 0.173206 1.266248 21 (B2U)--V 0.227666 1.393263 22 (B1U)--V 0.234525 1.152258 23 (B3G)--V 0.315725 1.580290 24 (AG)--V 0.476490 1.707121 25 (B3G)--V 0.482620 1.568987 26 (AG)--V 0.530897 2.192173 27 (B3U)--V 0.548415 1.994776 28 (B1U)--V 0.557789 2.302401 29 (B1G)--V 0.581819 2.066721 30 (B2U)--V 0.583998 2.241110 31 (B2G)--V 0.627648 2.118667 32 (B3U)--V 0.685216 2.220942 33 (AG)--V 0.735814 1.813592 34 (B2U)--V 0.766271 2.551965 35 (B3G)--V 0.786692 2.601660 36 (B1U)--V 0.825564 2.500400 37 (AG)--V 0.843268 2.672443 38 (AG)--V 0.871852 2.305170 39 (B2U)--V 0.917691 2.062178 40 (B1U)--V 0.955715 2.137141 41 (AG)--V 1.096704 2.907123 42 (B1U)--V 1.214890 2.279879 43 (B2U)--V 1.238582 2.260695 44 (B3U)--V 1.298843 2.501329 45 (AU)--V 1.337180 2.445409 46 (B2G)--V 1.493183 2.671391 47 (AG)--V 1.574196 2.972211 48 (B1G)--V 1.589233 2.766598 49 (AG)--V 1.640405 2.660572 50 (B3G)--V 1.841208 3.275858 51 (B2U)--V 1.947445 3.365211 52 (AG)--V 1.967103 3.321435 53 (B1U)--V 2.023283 3.330910 54 (B1G)--V 2.150294 3.328415 55 (B2G)--V 2.221471 3.426198 56 (B1U)--V 2.234689 3.853615 57 (AU)--V 2.317945 3.512268 58 (B3U)--V 2.395025 3.652077 59 (B2U)--V 2.470507 3.934486 60 (B2U)--V 2.593453 4.387233 61 (AG)--V 2.638878 4.098550 62 (B1U)--V 2.662599 4.413914 63 (B3G)--V 2.887733 4.671427 64 (AG)--V 2.970253 4.554416 65 (AG)--V 3.964310 10.068712 66 (B2U)--V 4.254586 10.099050 67 (B1U)--V 4.259133 10.094597 68 (AG)--V 4.543538 10.412590 Total kinetic energy from orbitals= 1.531358680505D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124587/Gau-12411.EIn" output file "/scratch/webmo-13362/124587/Gau-12411.EOu" message file "/scratch/webmo-13362/124587/Gau-12411.EMs" fchk file "/scratch/webmo-13362/124587/Gau-12411.EFC" mat. el file "/scratch/webmo-13362/124587/Gau-12411.EUF" Writing Wrt12E file "/scratch/webmo-13362/124587/Gau-12411.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2346 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H4 cyclobutadiene D2h NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.25969 2 C 1 s Val( 2s) 1.06629 -0.17016 3 C 1 s Ryd( 3s) 0.00113 1.05898 4 C 1 s Ryd( 4s) 0.00004 4.17785 5 C 1 px Val( 2p) 0.55704 -0.11787 6 C 1 px Ryd( 3p) 0.00003 0.58319 7 C 1 py Val( 2p) 1.15679 -0.04569 8 C 1 py Ryd( 3p) 0.00488 0.96404 9 C 1 pz Val( 2p) 1.06260 -0.05133 10 C 1 pz Ryd( 3p) 0.00216 0.60333 11 C 1 dxy Ryd( 3d) 0.00095 1.78800 12 C 1 dxz Ryd( 3d) 0.00175 1.83142 13 C 1 dyz Ryd( 3d) 0.00096 2.33370 14 C 1 dx2y2 Ryd( 3d) 0.00146 2.24354 15 C 1 dz2 Ryd( 3d) 0.00127 2.12411 16 C 2 s Cor( 1s) 2.00000 -10.14666 17 C 2 s Val( 2s) 0.99115 -0.11810 18 C 2 s Ryd( 3s) 0.00048 1.01354 19 C 2 s Ryd( 4s) 0.00004 4.29521 20 C 2 px Val( 2p) 1.43112 -0.10179 21 C 2 px Ryd( 3p) 0.00805 0.62663 22 C 2 py Val( 2p) 0.98186 -0.02609 23 C 2 py Ryd( 3p) 0.00554 0.64386 24 C 2 pz Val( 2p) 1.18223 -0.00838 25 C 2 pz Ryd( 3p) 0.00269 1.02380 26 C 2 dxy Ryd( 3d) 0.00000 1.87602 27 C 2 dxz Ryd( 3d) 0.00105 1.88990 28 C 2 dyz Ryd( 3d) 0.00124 2.37934 29 C 2 dx2y2 Ryd( 3d) 0.00040 2.10602 30 C 2 dz2 Ryd( 3d) 0.00136 2.37529 31 C 3 s Cor( 1s) 2.00000 -10.25969 32 C 3 s Val( 2s) 1.06629 -0.17016 33 C 3 s Ryd( 3s) 0.00113 1.05898 34 C 3 s Ryd( 4s) 0.00004 4.17785 35 C 3 px Val( 2p) 0.55704 -0.11787 36 C 3 px Ryd( 3p) 0.00003 0.58319 37 C 3 py Val( 2p) 1.15679 -0.04569 38 C 3 py Ryd( 3p) 0.00488 0.96404 39 C 3 pz Val( 2p) 1.06260 -0.05133 40 C 3 pz Ryd( 3p) 0.00216 0.60333 41 C 3 dxy Ryd( 3d) 0.00095 1.78800 42 C 3 dxz Ryd( 3d) 0.00175 1.83142 43 C 3 dyz Ryd( 3d) 0.00096 2.33370 44 C 3 dx2y2 Ryd( 3d) 0.00146 2.24354 45 C 3 dz2 Ryd( 3d) 0.00127 2.12411 46 C 4 s Cor( 1s) 2.00000 -10.14666 47 C 4 s Val( 2s) 0.99115 -0.11810 48 C 4 s Ryd( 3s) 0.00048 1.01354 49 C 4 s Ryd( 4s) 0.00004 4.29521 50 C 4 px Val( 2p) 1.43112 -0.10179 51 C 4 px Ryd( 3p) 0.00805 0.62663 52 C 4 py Val( 2p) 0.98186 -0.02609 53 C 4 py Ryd( 3p) 0.00554 0.64386 54 C 4 pz Val( 2p) 1.18223 -0.00838 55 C 4 pz Ryd( 3p) 0.00269 1.02380 56 C 4 dxy Ryd( 3d) 0.00000 1.87602 57 C 4 dxz Ryd( 3d) 0.00105 1.88990 58 C 4 dyz Ryd( 3d) 0.00124 2.37934 59 C 4 dx2y2 Ryd( 3d) 0.00040 2.10602 60 C 4 dz2 Ryd( 3d) 0.00136 2.37529 61 H 5 s Val( 1s) 0.75643 0.13411 62 H 5 s Ryd( 2s) 0.00019 0.55510 63 H 6 s Val( 1s) 0.77809 0.07580 64 H 6 s Ryd( 2s) 0.00070 0.52697 65 H 7 s Val( 1s) 0.75643 0.13411 66 H 7 s Ryd( 2s) 0.00019 0.55510 67 H 8 s Val( 1s) 0.77809 0.07580 68 H 8 s Ryd( 2s) 0.00070 0.52697 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.14262 2.00000 3.84273 0.01466 5.85738 C 2 -0.60721 2.00000 4.58637 0.02085 6.60721 C 3 0.14262 2.00000 3.84273 0.01466 5.85738 C 4 -0.60721 2.00000 4.58637 0.02085 6.60721 H 5 0.24338 0.00000 0.75643 0.00019 0.75662 H 6 0.22121 0.00000 0.77809 0.00070 0.77879 H 7 0.24338 0.00000 0.75643 0.00019 0.75662 H 8 0.22121 0.00000 0.77809 0.00070 0.77879 ==================================================================== * Total * 0.00000 7.99999 19.92723 0.07278 28.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 19.92723 ( 99.6362% of 20) Natural Minimal Basis 27.92722 ( 99.7401% of 28) Natural Rydberg Basis 0.07278 ( 0.2599% of 28) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.07)2p( 2.78)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.99)2p( 3.60)3p( 0.02) C 3 [core]2s( 1.07)2p( 2.78)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.99)2p( 3.60)3p( 0.02) H 5 1s( 0.76) H 6 1s( 0.78) H 7 1s( 0.76) H 8 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 26.75022 1.24978 4 10 0 0 1 2 2 2 1.65 27.20157 0.79843 4 10 0 0 0 2 3 2 1.43 26.75435 1.24565 4 8 0 2 0 2 4 2 1.65 27.20157 0.79843 4 10 0 0 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 19.20158 ( 96.008% of 20) ================== ============================= Total Lewis 27.20157 ( 97.148% of 28) ----------------------------------------------------- Valence non-Lewis 0.76090 ( 2.717% of 28) Rydberg non-Lewis 0.03754 ( 0.134% of 28) ================== ============================= Total non-Lewis 0.79843 ( 2.852% of 28) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.97654) BD ( 1) C 1- C 2 ( 51.74%) 0.7193* C 1 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0000 0.5845 0.0002 -0.0024 0.0000 0.0000 -0.3959 0.0352 0.7063 0.0267 0.0000 0.0000 -0.0210 -0.0132 0.0121 ( 48.26%) 0.6947* C 2 s( 30.03%)p 2.33( 69.88%)d 0.00( 0.10%) 0.0000 0.5479 -0.0078 -0.0012 0.0000 0.0000 0.7052 0.0459 -0.4462 0.0158 0.0000 0.0000 -0.0249 -0.0131 0.0126 6. (1.97654) BD ( 1) C 1- C 4 ( 51.74%) 0.7193* C 1 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0000 0.5845 0.0002 -0.0024 0.0000 0.0000 -0.3959 0.0352 -0.7063 -0.0267 0.0000 0.0000 0.0210 -0.0132 0.0121 ( 48.26%) 0.6947* C 4 s( 30.03%)p 2.33( 69.88%)d 0.00( 0.10%) 0.0000 0.5479 -0.0078 -0.0012 0.0000 0.0000 0.7052 0.0459 0.4462 -0.0158 0.0000 0.0000 0.0249 -0.0131 0.0126 7. (1.65911) BD ( 2) C 1- C 4 ( 16.87%) 0.4107* C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0413 -0.0559 0.0000 0.0000 0.0000 ( 83.13%) 0.9118* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.0000 0.0000 0.0000 8. (1.99455) BD ( 1) C 1- H 8 ( 61.84%) 0.7864* C 1 s( 31.45%)p 2.18( 68.46%)d 0.00( 0.08%) 0.0000 0.5608 -0.0023 0.0038 0.0000 0.0000 0.8274 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0241 -0.0164 ( 38.16%) 0.6177* H 8 s(100.00%) 1.0000 0.0037 9. (1.97654) BD ( 1) C 2- C 3 ( 48.26%) 0.6947* C 2 s( 30.03%)p 2.33( 69.88%)d 0.00( 0.10%) 0.0000 0.5479 -0.0078 -0.0012 0.0000 0.0000 -0.7052 -0.0459 -0.4462 0.0158 0.0000 0.0000 0.0249 -0.0131 0.0126 ( 51.74%) 0.7193* C 3 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0000 0.5845 0.0002 -0.0024 0.0000 0.0000 0.3959 -0.0352 0.7063 0.0267 0.0000 0.0000 0.0210 -0.0132 0.0121 10. (1.65911) BD ( 2) C 2- C 3 ( 83.13%) 0.9118* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0248 0.0000 0.0000 0.0000 ( 16.87%) 0.4107* C 3 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0413 0.0559 0.0000 0.0000 0.0000 11. (1.99406) BD ( 1) C 2- H 7 ( 62.53%) 0.7908* C 2 s( 39.75%)p 1.51( 60.19%)d 0.00( 0.06%) 0.0000 0.6304 0.0096 0.0017 0.0000 0.0000 0.0000 0.0000 0.7755 0.0220 0.0000 0.0000 0.0000 -0.0017 0.0245 ( 37.47%) 0.6121* H 7 s(100.00%) 1.0000 0.0011 12. (1.97654) BD ( 1) C 3- C 4 ( 51.74%) 0.7193* C 3 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0000 0.5845 0.0002 -0.0024 0.0000 0.0000 0.3959 -0.0352 -0.7063 -0.0267 0.0000 0.0000 -0.0210 -0.0132 0.0121 ( 48.26%) 0.6947* C 4 s( 30.03%)p 2.33( 69.88%)d 0.00( 0.10%) 0.0000 0.5479 -0.0078 -0.0012 0.0000 0.0000 -0.7052 -0.0459 0.4462 -0.0158 0.0000 0.0000 -0.0249 -0.0131 0.0126 13. (1.99455) BD ( 1) C 3- H 6 ( 61.84%) 0.7864* C 3 s( 31.45%)p 2.18( 68.46%)d 0.00( 0.08%) 0.0000 0.5608 -0.0023 0.0038 0.0000 0.0000 -0.8274 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0241 -0.0164 ( 38.16%) 0.6177* H 6 s(100.00%) 1.0000 0.0037 14. (1.99406) BD ( 1) C 4- H 5 ( 62.53%) 0.7908* C 4 s( 39.75%)p 1.51( 60.19%)d 0.00( 0.06%) 0.0000 0.6304 0.0096 0.0017 0.0000 0.0000 0.0000 0.0000 -0.7755 -0.0220 0.0000 0.0000 0.0000 -0.0017 0.0245 ( 37.47%) 0.6121* H 5 s(100.00%) 1.0000 0.0011 ---------------- non-Lewis ---------------------------------------------------- 15. (0.00276) BD*( 1) C 1- C 2 ( 48.26%) 0.6947* C 1 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0000 0.5845 0.0002 -0.0024 0.0000 0.0000 -0.3959 0.0352 0.7063 0.0267 0.0000 0.0000 -0.0210 -0.0132 0.0121 ( 51.74%) -0.7193* C 2 s( 30.03%)p 2.33( 69.88%)d 0.00( 0.10%) 0.0000 0.5479 -0.0078 -0.0012 0.0000 0.0000 0.7052 0.0459 -0.4462 0.0158 0.0000 0.0000 -0.0249 -0.0131 0.0126 16. (0.00276) BD*( 1) C 1- C 4 ( 48.26%) 0.6947* C 1 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0000 0.5845 0.0002 -0.0024 0.0000 0.0000 -0.3959 0.0352 -0.7063 -0.0267 0.0000 0.0000 0.0210 -0.0132 0.0121 ( 51.74%) -0.7193* C 4 s( 30.03%)p 2.33( 69.88%)d 0.00( 0.10%) 0.0000 0.5479 -0.0078 -0.0012 0.0000 0.0000 0.7052 0.0459 0.4462 -0.0158 0.0000 0.0000 0.0249 -0.0131 0.0126 17. (0.33250) BD*( 2) C 1- C 4 ( 83.13%) 0.9118* C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0413 -0.0559 0.0000 0.0000 0.0000 ( 16.87%) -0.4107* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.0000 0.0000 0.0000 18. (0.02756) BD*( 1) C 1- H 8 ( 38.16%) 0.6177* C 1 s( 31.45%)p 2.18( 68.46%)d 0.00( 0.08%) 0.0000 -0.5608 0.0023 -0.0038 0.0000 0.0000 -0.8274 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.0164 ( 61.84%) -0.7864* H 8 s(100.00%) -1.0000 -0.0037 19. (0.00276) BD*( 1) C 2- C 3 ( 51.74%) 0.7193* C 2 s( 30.03%)p 2.33( 69.88%)d 0.00( 0.10%) 0.0000 -0.5479 0.0078 0.0012 0.0000 0.0000 0.7052 0.0459 0.4462 -0.0158 0.0000 0.0000 -0.0249 0.0131 -0.0126 ( 48.26%) -0.6947* C 3 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0000 -0.5845 -0.0002 0.0024 0.0000 0.0000 -0.3959 0.0352 -0.7063 -0.0267 0.0000 0.0000 -0.0210 0.0132 -0.0121 20. (0.33250) BD*( 2) C 2- C 3 ( 16.87%) 0.4107* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9989 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.0000 0.0000 0.0000 ( 83.13%) -0.9118* C 3 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0413 -0.0559 0.0000 0.0000 0.0000 21. (0.01487) BD*( 1) C 2- H 7 ( 37.47%) 0.6121* C 2 s( 39.75%)p 1.51( 60.19%)d 0.00( 0.06%) 0.0000 -0.6304 -0.0096 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.7755 -0.0220 0.0000 0.0000 0.0000 0.0017 -0.0245 ( 62.53%) -0.7908* H 7 s(100.00%) -1.0000 -0.0011 22. (0.00276) BD*( 1) C 3- C 4 ( 48.26%) 0.6947* C 3 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0000 0.5845 0.0002 -0.0024 0.0000 0.0000 0.3959 -0.0352 -0.7063 -0.0267 0.0000 0.0000 -0.0210 -0.0132 0.0121 ( 51.74%) -0.7193* C 4 s( 30.03%)p 2.33( 69.88%)d 0.00( 0.10%) 0.0000 0.5479 -0.0078 -0.0012 0.0000 0.0000 -0.7052 -0.0459 0.4462 -0.0158 0.0000 0.0000 -0.0249 -0.0131 0.0126 23. (0.02756) BD*( 1) C 3- H 6 ( 38.16%) 0.6177* C 3 s( 31.45%)p 2.18( 68.46%)d 0.00( 0.08%) 0.0000 -0.5608 0.0023 -0.0038 0.0000 0.0000 0.8274 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.0164 ( 61.84%) -0.7864* H 6 s(100.00%) -1.0000 -0.0037 24. (0.01487) BD*( 1) C 4- H 5 ( 37.47%) 0.6121* C 4 s( 39.75%)p 1.51( 60.19%)d 0.00( 0.06%) 0.0000 -0.6304 -0.0096 -0.0017 0.0000 0.0000 0.0000 0.0000 0.7755 0.0220 0.0000 0.0000 0.0000 0.0017 -0.0245 ( 62.53%) -0.7908* H 5 s(100.00%) -1.0000 -0.0011 25. (0.00444) RY ( 1) C 1 s( 23.22%)p 2.16( 50.12%)d 1.15( 26.66%) 0.0000 -0.0171 0.4813 0.0165 0.0000 0.0000 0.0389 0.7069 0.0000 0.0000 0.0000 0.0000 0.0000 0.3279 0.3989 26. (0.00349) RY ( 2) C 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 0.0000 0.0000 0.0000 0.0000 0.0558 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0023 0.9984 0.0000 0.0000 0.0000 27. (0.00073) RY ( 3) C 1 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0336 0.9912 0.0000 0.0000 0.1283 0.0000 0.0000 28. (0.00026) RY ( 4) C 1 s( 43.89%)p 1.00( 44.00%)d 0.28( 12.11%) 0.0000 0.0279 0.6156 -0.2433 0.0000 0.0000 -0.0129 -0.6632 0.0000 0.0000 0.0000 0.0000 0.0000 0.1770 0.2996 29. (0.00004) RY ( 5) C 1 s( 36.52%)p 0.05( 1.92%)d 1.69( 61.56%) 30. (0.00002) RY ( 6) C 1 s( 0.00%)p 1.00( 1.73%)d56.69( 98.27%) 31. (0.00000) RY ( 7) C 1 s( 71.01%)p 0.05( 3.82%)d 0.35( 25.17%) 32. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY ( 9) C 1 s( 25.57%)p 0.00( 0.09%)d 2.91( 74.35%) 34. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 35. (0.00491) RY ( 1) C 2 s( 0.00%)p 1.00( 91.87%)d 0.09( 8.13%) 0.0000 0.0000 0.0000 0.0000 0.0311 0.9580 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2852 0.0000 0.0000 0.0000 36. (0.00227) RY ( 2) C 2 s( 7.52%)p 9.48( 71.27%)d 2.82( 21.21%) 0.0000 -0.0162 0.2736 -0.0091 0.0000 0.0000 0.0000 0.0000 -0.0012 0.8442 0.0000 0.0000 0.0000 -0.1877 -0.4205 37. (0.00159) RY ( 3) C 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0625 0.9957 0.0000 0.0000 0.0000 0.0000 0.0677 0.0000 0.0000 38. (0.00010) RY ( 4) C 2 s( 73.97%)p 0.20( 14.59%)d 0.15( 11.44%) 39. (0.00001) RY ( 5) C 2 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 40. (0.00001) RY ( 6) C 2 s( 58.46%)p 0.09( 5.30%)d 0.62( 36.24%) 41. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 8.19%)d11.20( 91.81%) 42. (0.00000) RY ( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY ( 9) C 2 s( 34.83%)p 0.02( 0.80%)d 1.85( 64.37%) 44. (0.00000) RY (10) C 2 s( 25.41%)p 0.31( 7.97%)d 2.62( 66.61%) 45. (0.00444) RY ( 1) C 3 s( 23.22%)p 2.16( 50.12%)d 1.15( 26.66%) 0.0000 -0.0171 0.4813 0.0165 0.0000 0.0000 -0.0389 -0.7069 0.0000 0.0000 0.0000 0.0000 0.0000 0.3279 0.3989 46. (0.00349) RY ( 2) C 3 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 0.0000 0.0000 0.0000 0.0000 -0.0558 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0023 0.9984 0.0000 0.0000 0.0000 47. (0.00073) RY ( 3) C 3 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0336 0.9912 0.0000 0.0000 -0.1283 0.0000 0.0000 48. (0.00026) RY ( 4) C 3 s( 43.89%)p 1.00( 44.00%)d 0.28( 12.11%) 0.0000 0.0279 0.6156 -0.2433 0.0000 0.0000 0.0129 0.6632 0.0000 0.0000 0.0000 0.0000 0.0000 0.1770 0.2996 49. (0.00004) RY ( 5) C 3 s( 36.52%)p 0.05( 1.92%)d 1.69( 61.56%) 50. (0.00002) RY ( 6) C 3 s( 0.00%)p 1.00( 1.73%)d56.69( 98.27%) 51. (0.00000) RY ( 7) C 3 s( 71.01%)p 0.05( 3.82%)d 0.35( 25.17%) 52. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 53. (0.00000) RY ( 9) C 3 s( 25.57%)p 0.00( 0.09%)d 2.91( 74.35%) 54. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 55. (0.00491) RY ( 1) C 4 s( 0.00%)p 1.00( 91.87%)d 0.09( 8.13%) 0.0000 0.0000 0.0000 0.0000 0.0311 0.9580 0.0000 0.0000 0.0000 0.0000 0.0000 0.2852 0.0000 0.0000 0.0000 56. (0.00227) RY ( 2) C 4 s( 7.52%)p 9.48( 71.27%)d 2.82( 21.21%) 0.0000 -0.0162 0.2736 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0012 -0.8442 0.0000 0.0000 0.0000 -0.1877 -0.4205 57. (0.00159) RY ( 3) C 4 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0625 0.9957 0.0000 0.0000 0.0000 0.0000 -0.0677 0.0000 0.0000 58. (0.00010) RY ( 4) C 4 s( 73.97%)p 0.20( 14.59%)d 0.15( 11.44%) 59. (0.00001) RY ( 5) C 4 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 60. (0.00001) RY ( 6) C 4 s( 58.46%)p 0.09( 5.30%)d 0.62( 36.24%) 61. (0.00000) RY ( 7) C 4 s( 0.00%)p 1.00( 8.19%)d11.20( 91.81%) 62. (0.00000) RY ( 8) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00000) RY ( 9) C 4 s( 34.83%)p 0.02( 0.80%)d 1.85( 64.37%) 64. (0.00000) RY (10) C 4 s( 25.41%)p 0.31( 7.97%)d 2.62( 66.61%) 65. (0.00019) RY ( 1) H 5 s(100.00%) -0.0011 1.0000 66. (0.00071) RY ( 1) H 6 s(100.00%) -0.0037 1.0000 67. (0.00019) RY ( 1) H 7 s(100.00%) -0.0011 1.0000 68. (0.00071) RY ( 1) H 8 s(100.00%) -0.0037 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. BD ( 1) C 1- C 2 41.9 270.0 31.5 270.0 10.4 126.1 90.0 12.0 6. BD ( 1) C 1- C 4 138.1 270.0 148.5 270.0 10.4 53.9 90.0 12.0 7. BD ( 2) C 1- C 4 138.1 270.0 92.3 181.5 87.3 89.1 180.0 89.3 9. BD ( 1) C 2- C 3 138.1 270.0 126.1 270.0 12.0 31.5 90.0 10.4 10. BD ( 2) C 2- C 3 138.1 270.0 90.9 180.0 89.3 87.7 178.5 87.3 12. BD ( 1) C 3- C 4 138.1 90.0 148.5 90.0 10.4 53.9 270.0 12.0 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. BD ( 1) C 1- C 2 21. BD*( 1) C 2- H 7 1.48 1.05 0.035 5. BD ( 1) C 1- C 2 23. BD*( 1) C 3- H 6 7.20 1.00 0.076 5. BD ( 1) C 1- C 2 24. BD*( 1) C 4- H 5 3.88 1.05 0.057 5. BD ( 1) C 1- C 2 45. RY ( 1) C 3 0.90 2.03 0.038 6. BD ( 1) C 1- C 4 21. BD*( 1) C 2- H 7 3.88 1.05 0.057 6. BD ( 1) C 1- C 4 23. BD*( 1) C 3- H 6 7.20 1.00 0.076 6. BD ( 1) C 1- C 4 24. BD*( 1) C 4- H 5 1.48 1.05 0.035 6. BD ( 1) C 1- C 4 45. RY ( 1) C 3 0.90 2.03 0.038 7. BD ( 2) C 1- C 4 17. BD*( 2) C 1- C 4 47.81 0.18 0.083 7. BD ( 2) C 1- C 4 20. BD*( 2) C 2- C 3 58.58 0.18 0.092 7. BD ( 2) C 1- C 4 35. RY ( 1) C 2 0.60 0.90 0.021 7. BD ( 2) C 1- C 4 46. RY ( 2) C 3 1.37 2.02 0.047 7. BD ( 2) C 1- C 4 52. RY ( 8) C 3 1.20 0.78 0.027 7. BD ( 2) C 1- C 4 54. RY (10) C 3 0.87 1.98 0.037 9. BD ( 1) C 2- C 3 18. BD*( 1) C 1- H 8 7.20 1.00 0.076 9. BD ( 1) C 2- C 3 21. BD*( 1) C 2- H 7 1.48 1.05 0.035 9. BD ( 1) C 2- C 3 24. BD*( 1) C 4- H 5 3.88 1.05 0.057 9. BD ( 1) C 2- C 3 25. RY ( 1) C 1 0.90 2.03 0.038 10. BD ( 2) C 2- C 3 17. BD*( 2) C 1- C 4 58.58 0.18 0.092 10. BD ( 2) C 2- C 3 20. BD*( 2) C 2- C 3 47.81 0.18 0.083 10. BD ( 2) C 2- C 3 26. RY ( 2) C 1 1.37 2.02 0.047 10. BD ( 2) C 2- C 3 32. RY ( 8) C 1 1.20 0.78 0.027 10. BD ( 2) C 2- C 3 34. RY (10) C 1 0.87 1.98 0.037 10. BD ( 2) C 2- C 3 55. RY ( 1) C 4 0.60 0.90 0.021 11. BD ( 1) C 2- H 7 15. BD*( 1) C 1- C 2 0.61 0.98 0.022 11. BD ( 1) C 2- H 7 19. BD*( 1) C 2- C 3 0.61 0.98 0.022 12. BD ( 1) C 3- C 4 18. BD*( 1) C 1- H 8 7.20 1.00 0.076 12. BD ( 1) C 3- C 4 21. BD*( 1) C 2- H 7 3.88 1.05 0.057 12. BD ( 1) C 3- C 4 24. BD*( 1) C 4- H 5 1.48 1.05 0.035 12. BD ( 1) C 3- C 4 25. RY ( 1) C 1 0.90 2.03 0.038 14. BD ( 1) C 4- H 5 16. BD*( 1) C 1- C 4 0.61 0.98 0.022 14. BD ( 1) C 4- H 5 22. BD*( 1) C 3- C 4 0.61 0.98 0.022 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H4) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.25969 2. CR ( 1) C 2 2.00000 -10.14666 3. CR ( 1) C 3 2.00000 -10.25969 4. CR ( 1) C 4 2.00000 -10.14666 5. BD ( 1) C 1- C 2 1.97654 -0.54570 23(v),24(v),21(g),45(v) 6. BD ( 1) C 1- C 4 1.97654 -0.54570 23(v),21(v),24(g),45(v) 7. BD ( 2) C 1- C 4 1.65911 -0.19813 20(v),17(g),46(v),52(v) 54(v),35(v) 8. BD ( 1) C 1- H 8 1.99455 -0.53452 9. BD ( 1) C 2- C 3 1.97654 -0.54570 18(v),24(v),21(g),25(v) 10. BD ( 2) C 2- C 3 1.65911 -0.19813 17(v),20(g),26(v),32(v) 34(v),55(v) 11. BD ( 1) C 2- H 7 1.99406 -0.48579 15(g),19(g) 12. BD ( 1) C 3- C 4 1.97654 -0.54570 18(v),21(v),24(g),25(v) 13. BD ( 1) C 3- H 6 1.99455 -0.53452 14. BD ( 1) C 4- H 5 1.99406 -0.48579 16(g),22(g) ------ non-Lewis ---------------------------------- 15. BD*( 1) C 1- C 2 0.00276 0.49375 16. BD*( 1) C 1- C 4 0.00276 0.49375 17. BD*( 2) C 1- C 4 0.33250 -0.01569 18. BD*( 1) C 1- H 8 0.02756 0.44933 19. BD*( 1) C 2- C 3 0.00276 0.49375 20. BD*( 2) C 2- C 3 0.33250 -0.01569 21. BD*( 1) C 2- H 7 0.01487 0.50263 22. BD*( 1) C 3- C 4 0.00276 0.49375 23. BD*( 1) C 3- H 6 0.02756 0.44933 24. BD*( 1) C 4- H 5 0.01487 0.50263 25. RY ( 1) C 1 0.00444 1.48471 26. RY ( 2) C 1 0.00349 1.82534 27. RY ( 3) C 1 0.00073 0.63418 28. RY ( 4) C 1 0.00026 1.20216 29. RY ( 5) C 1 0.00004 1.67920 30. RY ( 6) C 1 0.00002 2.28973 31. RY ( 7) C 1 0.00000 3.47963 32. RY ( 8) C 1 0.00000 0.58415 33. RY ( 9) C 1 0.00000 2.72096 34. RY (10) C 1 0.00000 1.78415 35. RY ( 1) C 2 0.00491 0.69971 36. RY ( 2) C 2 0.00227 1.40363 37. RY ( 3) C 2 0.00159 0.64163 38. RY ( 4) C 2 0.00010 2.07315 39. RY ( 5) C 2 0.00001 2.36122 40. RY ( 6) C 2 0.00001 2.59119 41. RY ( 7) C 2 0.00000 1.81995 42. RY ( 8) C 2 0.00000 1.87602 43. RY ( 9) C 2 0.00000 2.87480 44. RY (10) C 2 0.00000 1.87129 45. RY ( 1) C 3 0.00444 1.48471 46. RY ( 2) C 3 0.00349 1.82534 47. RY ( 3) C 3 0.00073 0.63418 48. RY ( 4) C 3 0.00026 1.20216 49. RY ( 5) C 3 0.00004 1.67920 50. RY ( 6) C 3 0.00002 2.28973 51. RY ( 7) C 3 0.00000 3.47963 52. RY ( 8) C 3 0.00000 0.58415 53. RY ( 9) C 3 0.00000 2.72096 54. RY (10) C 3 0.00000 1.78415 55. RY ( 1) C 4 0.00491 0.69971 56. RY ( 2) C 4 0.00227 1.40363 57. RY ( 3) C 4 0.00159 0.64163 58. RY ( 4) C 4 0.00010 2.07315 59. RY ( 5) C 4 0.00001 2.36122 60. RY ( 6) C 4 0.00001 2.59119 61. RY ( 7) C 4 0.00000 1.81995 62. RY ( 8) C 4 0.00000 1.87602 63. RY ( 9) C 4 0.00000 2.87480 64. RY (10) C 4 0.00000 1.87129 65. RY ( 1) H 5 0.00019 0.55454 66. RY ( 1) H 6 0.00071 0.52507 67. RY ( 1) H 7 0.00019 0.55454 68. RY ( 1) H 8 0.00071 0.52507 ------------------------------- Total Lewis 27.20157 ( 97.1484%) Valence non-Lewis 0.76090 ( 2.7175%) Rydberg non-Lewis 0.03754 ( 0.1341%) ------------------------------- Total unit 1 28.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 D 1 4 S 1 8 D 2 3 S 2 7 S 3 4 S 3 6 S 4 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1237772 words of 99973956 available 49 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 49 bonding pattern(s); 7 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 16.01 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 20.10 kcal/mol for reference 4 Delocalization list threshold set to 20.10 kcal/mol for reference 5 Delocalization list threshold set to 20.10 kcal/mol for reference 6 Delocalization list threshold set to 20.10 kcal/mol for reference 7 Reference 1: rho*=0.79843, f(w)=0.97157 converged after 7 iterations Reference 2: rho*=1.00408, f(w)=0.94025 converged after 2 iterations Reference 3: rho*=0.79843, f(w)=0.97157 converged after 7 iterations Reference 4: rho*=1.02204, f(w)=0.92773 converged after 7 iterations Reference 5: rho*=1.02204, f(w)=0.92773 converged after 7 iterations Reference 6: rho*=1.02204, f(w)=0.92773 converged after 7 iterations Reference 7: rho*=1.02204, f(w)=0.92773 converged after 7 iterations Multi-ref( 7): D(W)=0.05182, F(W)=0.40857 converged after 121 iterations 2 reference structures have low weight (<35.0% of 20.0%); discarded Multi-ref( 5): D(W)=0.05182, F(W)=0.40857 converged after 125 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.32130 0.79843 0.08207 0.97157 0.97708 0.97708 2 0.35701 1.00408 0.15065 0.94025 0.94109 0.94109 3 0.32169 0.79843 0.08207 0.97157 0.97708 0.97708 5 0.00000 1.02204 0.11254 0.92773 0.92869 0.92869 6 0.00000 1.02204 0.11254 0.92773 0.92869 0.92869 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 2 0 1 0 0 0 1 2. C 2 0 1 0 0 0 1 0 3. C 0 1 0 2 0 1 0 0 4. C 1 0 2 0 1 0 0 0 5. H 0 0 0 1 0 0 0 0 6. H 0 0 1 0 0 0 0 0 7. H 0 1 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 19.92 2* 19.88 ( C 1- C 2), C 1- C 4, C 2- C 3, ( C 3- C 4) 3* 19.64 ( C 1- C 2), C 1- C 3, C 2- C 4, ( C 3- C 4) 4* 11.22 ( C 1- C 2), C 1- C 4, ( C 3- C 4), C 2 5* 11.22 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 6 2.70 ( C 1- C 2), C 1- C 3, ( C 3- C 4), C 2 7 2.70 ( C 1- C 2), C 2- C 4, ( C 3- C 4), C 3 8 2.70 ( C 1- C 2), C 2- C 4, ( C 3- C 4), C 1 9 2.70 ( C 1- C 2), C 1- C 3, ( C 3- C 4), C 4 10 2.22 ( C 1- C 2), C 1- C 4, ( C 3- C 4), C 3 11 2.22 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 12 0.23 ( C 1- C 2), C 2- C 3, ( C 3- H 6), H 6 13 0.23 C 1- C 4, ( C 1- H 8), ( C 3- C 4), H 8 14 0.12 ( C 1- C 4), C 3- C 4, ( C 3- H 6), H 6 15 0.12 C 1- C 2, ( C 1- H 8), ( C 2- C 3), H 8 16 0.12 ( C 1- C 2), ( C 1- C 2), C 1- C 4, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 6), H 6 17 0.12 ( C 1- C 2), C 1- C 4, C 1- C 4, ( C 1- H 8), C 2- C 3, ( C 3- C 4), ( C 3- C 4), H 8 18 0.11 ( C 1- C 2), C 1- C 3, ( C 3- H 6), H 6 19 0.11 C 1- C 3, ( C 1- C 4), ( C 3- H 6), H 6 20 0.11 C 1- C 3, ( C 1- H 8), ( C 2- C 3), H 8 21 0.11 C 1- C 3, ( C 1- H 8), ( C 3- C 4), H 8 22 0.11 ( C 1- C 2), ( C 1- C 2), C 1- C 3, C 1- C 4, C 2- C 3, ( C 3- C 4), ( C 3- H 6), H 6 23 0.11 ( C 1- C 2), C 1- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 6), H 6 24 0.11 ( C 1- C 2), C 1- C 3, C 1- C 4, ( C 1- H 8), ( C 3- C 4), H 8 25 0.11 ( C 1- C 2), C 1- C 3, C 1- C 4, ( C 1- H 8), C 2- C 3, ( C 3- C 4), ( C 3- C 4), H 8 26-49 1.03 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0492 1.2095 0.2596 1.3435 0.0000 0.0000 0.0000 0.9908 c --- 1.0303 0.2055 1.0460 0.0000 0.0000 0.0000 0.7561 i --- 0.1793 0.0541 0.2975 0.0000 0.0000 0.0000 0.2347 2. C t 1.2095 0.1410 1.3435 0.2539 0.0000 0.0000 0.9949 0.0000 c 1.0303 --- 1.0460 0.2055 0.0000 0.0000 0.7455 0.0000 i 0.1793 --- 0.2975 0.0483 0.0000 0.0000 0.2494 0.0000 3. C t 0.2596 1.3435 0.0492 1.2095 0.0000 0.9908 0.0000 0.0000 c 0.2055 1.0460 --- 1.0303 0.0000 0.7561 0.0000 0.0000 i 0.0541 0.2975 --- 0.1793 0.0000 0.2347 0.0000 0.0000 4. C t 1.3435 0.2539 1.2095 0.1410 0.9949 0.0000 0.0000 0.0000 c 1.0460 0.2055 1.0303 --- 0.7455 0.0000 0.0000 0.0000 i 0.2975 0.0483 0.1793 --- 0.2494 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9949 0.0051 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7455 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2494 --- 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9908 0.0000 0.0000 0.0092 0.0000 0.0000 c 0.0000 0.0000 0.7561 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.2347 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.0000 0.9949 0.0000 0.0000 0.0000 0.0000 0.0051 0.0000 c 0.0000 0.7455 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2494 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 c 0.7561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.8034 3.0379 0.7656 2. C 3.8018 3.0273 0.7745 3. C 3.8034 3.0379 0.7656 4. C 3.8018 3.0273 0.7745 5. H 0.9949 0.7455 0.2494 6. H 0.9908 0.7561 0.2347 7. H 0.9949 0.7455 0.2494 8. H 0.9908 0.7561 0.2347 $NRTSTR STR ! Wgt = 19.92% BOND D 1 2 S 1 4 S 1 8 S 2 3 S 2 7 D 3 4 S 3 6 S 4 5 END END STR ! Wgt = 19.88% BOND S 1 2 D 1 4 S 1 8 D 2 3 S 2 7 S 3 4 S 3 6 S 4 5 END END STR ! Wgt = 19.64% BOND S 1 2 S 1 3 S 1 4 S 1 8 S 2 3 S 2 4 S 2 7 S 3 4 S 3 6 S 4 5 END END STR ! Wgt = 11.22% LONE 2 1 END BOND S 1 2 D 1 4 S 1 8 S 2 3 S 2 7 S 3 4 S 3 6 S 4 5 END END STR ! Wgt = 11.22% LONE 4 1 END BOND S 1 2 S 1 4 S 1 8 D 2 3 S 2 7 S 3 4 S 3 6 S 4 5 END END $END Maximum scratch memory used by NBO was 1384785 words Maximum scratch memory used by G09NBO was 31932 words Read Unf file /scratch/webmo-13362/124587/Gau-12411.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H4 cyclobutadiene D2h NAtoms= 8 NBasis= 68 NBsUse= 68 ICharg= 0 Multip= 1 NE= 28 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -154.616766460 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H4\BESSELMAN\24-May-2017\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C4 H4 cyclobutadiene D2h\\0,1\C\C,1,1.438385324\C,2,1.438385324,1,83.7374 4884\C,3,1.438385324,2,96.26255116,1,0.,0\H,4,1.073606,3,138.1312756,2 ,180.,0\H,3,1.094311,2,131.8687244,1,180.,0\H,2,1.073606,1,138.1312756 ,4,180.,0\H,1,1.094311,2,131.8687244,3,180.,0\\Version=EM64L-G09RevD.0 1\State=1-AG\HF=-154.6167665\RMSD=9.436e-09\Dipole=0.,0.,0.\Quadrupole =1.4209857,-2.3704389,0.9494532,0.,2.1484175,0.\PG=D02H [C2'(H1C1.C1H1 ),C2"(H1C1.C1H1)]\\@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 24.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 11:23:21 2017.